(2S)-1-[(3R)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propan-1-one

C18H27N5O — CID 95324257

IUPAC(2S)-1-[(3R)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESCc1nn(C)c(C)c1[C@H](C)C(=O)N1CCC[C@@H](n2ccnc2C)C1
InChIInChI=1S/C18H27N5O/c1-12(17-13(2)20-21(5)14(17)3)18(24)22-9-6-7-16(11-22)23-10-8-19-15(23)4/h8,10,12,16H,6-7,9,11H2,1-5H3/t12-,16+/m0/s1
InChIKeyMEKCTXMBWCITAD-BLLLJJGKSA-N
MW329.45 g/mol
LogP2.51
Rot. Bonds3

About (2S)-1-[(3R)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propan-1-one

(2S)-1-[(3R)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (PubChem CID 95324257) has the molecular formula C18H27N5O and a molecular weight of 329.45 g/mol. Its IUPAC name is (2S)-1-[(3R)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-1-[(3R)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
PubChem CID95324257
Molecular FormulaC18H27N5O
Molecular Weight329.45 g/mol
Exact Mass329.22
IUPAC Name(2S)-1-[(3R)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESCc1nn(C)c(C)c1[C@H](C)C(=O)N1CCC[C@@H](n2ccnc2C)C1
InChIInChI=1S/C18H27N5O/c1-12(17-13(2)20-21(5)14(17)3)18(24)22-9-6-7-16(11-22)23-10-8-19-15(23)4/h8,10,12,16H,6-7,9,11H2,1-5H3/t12-,16+/m0/s1
InChIKeyMEKCTXMBWCITAD-BLLLJJGKSA-N
XLogP2.51
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(methylamino)piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 119488745
(2R)-1-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-2-propylsulfonylpropan-1-one
CID 95339999
N-[(1R)-1-cyclopentyl-2-[(3R)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-2-oxoethyl]acetamide
CID 95327472
(3S)-1-[(3R)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-3-pyrrol-1-ylbutan-1-one
CID 95336243
2-ethylsulfonyl-1-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]ethanone
CID 95350950
(2,5-dimethylthiophen-3-yl)-[(3R)-3-(2-methylimidazol-1-yl)piperidin-1-yl]methanone
CID 95326513
1-[(3R)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 95606548
[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-[(2R)-1-methylsulfonylpyrrolidin-2-yl]methanone
CID 95606419
[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-[(3S)-oxolan-3-yl]methanone
CID 95334679
2-cyclopentyloxy-1-[(3R)-3-(2-methylimidazol-1-yl)piperidin-1-yl]ethanone
CID 95329474
1,6-dimethyl-3-[(3S)-3-(2-methylimidazol-1-yl)piperidine-1-carbonyl]pyridin-2-one
CID 95606434
2-(3,5-dimethylpyrazol-1-yl)-1-[(3R)-3-(2-methylimidazol-1-yl)piperidin-1-yl]ethanone
CID 95340408

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3R)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The IUPAC name of (2S)-1-[(3R)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (CID 95324257) is (2S)-1-[(3R)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.
What is the SMILES notation for (2S)-1-[(3R)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The canonical SMILES for (2S)-1-[(3R)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is Cc1nn(C)c(C)c1[C@H](C)C(=O)N1CCC[C@@H](n2ccnc2C)C1.
What is the InChIKey of (2S)-1-[(3R)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The InChIKey is MEKCTXMBWCITAD-BLLLJJGKSA-N. The full InChI is InChI=1S/C18H27N5O/c1-12(17-13(2)20-21(5)14(17)3)18(24)22-9-6-7-16(11-22)23-10-8-19-15(23)4/h8,10,12,16H,6-7,9,11H2,1-5H3/t12-,16+/m0/s1.
What are the key properties of (2S)-1-[(3R)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
(2S)-1-[(3R)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propan-1-one has a molecular weight of 329.45 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3R)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 95324257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).